5-methanesulfonyl-1'-(oxan-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 392804
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)C1CCOCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)C1CCOCC1)nc[nH]2
• InChI: InChI=1S/C16H26N4O3S/c1-24(21,22)20-7-2-14-15(18-12-17-14)16(20)5-8-19(9-6-16)13-3-10-23-11-4-13/h12-13H,2-11H2,1H3,(H,17,18)
• InChIKey: HYPOFLOXLFVHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(oxan-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(oxan-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(tetrahydro-2H-pyran-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.33787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4512763
• LogD (pH = 7.4): -2.4729562
• Log P: -1.4530948
• 摩尔折射率: 92.1694 cm^3
• 极化性: 36.469727 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1